GENERAL INFO

Title: 000050697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.406252822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7780 -4.1550 -0.9397 4.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5428 -109.7791 -108.7604 -6.8579 -3.1989 0.8940

JOB |

Energies

Energy Value Units
SCF Done: -804.406228980 Eh
Zero-point correction 0.321016 Eh
Thermal correction to Energy 0.338723 Eh
Thermal correction to Enthalpy 0.339667 Eh
Thermal correction to Gibbs Free Energy 0.272924 Eh
Sum of electronic and zero-point Energies -804.085213 Eh
Sum of electronic and thermal Energies -804.067506 Eh
Sum of electronic and thermal Enthalpies -804.066562 Eh
Sum of electronic and thermal Free Energies -804.133305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7861 -4.1721 0.8440 4.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9066 -109.9634 -108.8795 7.5190 -2.9369 -0.7209

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